3-{[4-(methylamino)pyrimidin-2-yl]amino}-N-(2-methylphenyl)propanamide

• ChemBase编号: 753939
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: n1c(nccc1NC)NCCC(=O)Nc1c(C)cccc1
• Canonical SMILES: CNc1ccnc(n1)NCCC(=O)Nc1ccccc1C
• InChI: InChI=1S/C15H19N5O/c1-11-5-3-4-6-12(11)19-14(21)8-10-18-15-17-9-7-13(16-2)20-15/h3-7,9H,8,10H2,1-2H3,(H,19,21)(H2,16,17,18,20)
• InChIKey: LKKOFSQSQXFCNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(methylamino)pyrimidin-2-yl]amino}-N-(2-methylphenyl)propanamide
• IUPAC传统名: 3-{[4-(methylamino)pyrimidin-2-yl]amino}-N-(2-methylphenyl)propanamide
• 别名: 3-{[4-(methylamino)pyrimidin-2-yl]amino}-N-(2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.283241
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.6314323
• LogD (pH = 7.4): 1.7051305
• Log P: 1.9312546
• 摩尔折射率: 87.4719 cm^3
• 极化性: 30.738533 Å^3
• 极化表面积: 78.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.29
• LOG S: -3.23
• 极化表面积: 78.94 Å^2
• 可自由旋转的化学键: 6